CID 106057

67905-57-1

Structural Information

Molecular Formula
C22H19N3O8S2
SMILES
CNCC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H19N3O8S2/c1-24-10-11-6-7-14(16(8-11)34(28,29)30)25-15-9-17(35(31,32)33)20(23)19-18(15)21(26)12-4-2-3-5-13(12)22(19)27/h2-9,24-25H,10,23H2,1H3,(H,28,29,30)(H,31,32,33)
InChIKey
SGFDSAHHKPGGAH-UHFFFAOYSA-N
Compound name
1-amino-4-[4-(methylaminomethyl)-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

517.06134 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.06862 211.3
[M+Na]+ 540.05056 219.8
[M+NH4]+ 535.09516 214.2
[M+K]+ 556.02450 213.7
[M-H]- 516.05406 212.6
[M+Na-2H]- 538.03601 214.9
[M]+ 517.06079 213.4
[M]- 517.06189 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe